[4-chloranyl-2-[[3-methylbutanoyl(2-methylpropyl)amino]methyl]phenyl] 4-fluoranylbenzenesulfonate

Systemtic Name: [4-chloranyl-2-[[3-methylbutanoyl(2-methylpropyl)amino]methyl]phenyl] 4-fluoranylbenzenesulfonate Openeye Name: [4-chloro-2-[[isobutyl(3-methylbutanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate CAS Name: 4-fluorobenzenesulfonic acid [4-chloro-2-[[(3-methyl-1-oxobutyl)-(2-methylpropyl)amino]methyl]phenyl] ester IUPAC Name: [4-chloro-2-[[3-methylbutanoyl(2-methylpropyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate Traditional Name: 4-fluorobenzenesulfonic acid [4-chloro-2-[[isobutyl(isovaleryl)amino]methyl]phenyl] ester Formula: C22H27ClFNO4S MolecularWeight: 455.970483

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(=O)N(CC1=C(C=CC(=C1)Cl)OS(=O)(=O)C2=CC=C(C=C2)F)CC(C)C

Isomeric SMILES

CC(C)CC(=O)N(CC1=C(C=CC(=C1)Cl)OS(=O)(=O)C2=CC=C(C=C2)F)CC(C)C

InChI

InChI=1S/C22H27ClFNO4S/c1-15(2)11-22(26)25(13-16(3)4)14-17-12-18(23)5-10-21(17)29-30(27,28)20-8-6-19(24)7-9-20/h5-10,12,15-16H,11,13-14H2,1-4H3